5C04

Crystal structure of the F37H mutant AhpE from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980
Spacegroup name	P 43 21 2
Unit cell lengths	63.300, 63.300, 159.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.760 - 1.450
R-factor	0.1667
Rwork	0.166
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x0x
RMSD bond length	0.010
RMSD bond angle	1.436
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.760		1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.074	0.069	0.886
Rmeas	0.077	0.072	0.963
Total number of observations	669845
Number of reflections	57365	780	3472
<I/σ(I)>	18.54	34.63	1.88
Completeness [%]	97.8	99.7	81.5
Redundancy	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Sodium citrate tribasic, 0.1 M HEPES sodium, 30% v/v (+/-)-2-Methyl-2,4-pentanediol pH 7.5 mixed in 1:1 ratio with 30 mg/mL protein (in 20 mM HEPES sodium, 150 mM NaCl, pH 7.6)